ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate

C22H30ClN3O4 — CID 650262

IUPACethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1
InChIInChI=1S/C22H30ClN3O4/c1-2-30-19(27)16-10-14-26(15-11-16)20(28)22(12-6-3-7-13-22)25-21(29)24-18-9-5-4-8-17(18)23/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3,(H2,24,25,29)
InChIKeyNMPHEYNOLHJYDQ-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.97
Rot. Bonds5

About ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate (PubChem CID 650262) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
PubChem CID650262
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Nameethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1
InChIInChI=1S/C22H30ClN3O4/c1-2-30-19(27)16-10-14-26(15-11-16)20(28)22(12-6-3-7-13-22)25-21(29)24-18-9-5-4-8-17(18)23/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3,(H2,24,25,29)
InChIKeyNMPHEYNOLHJYDQ-UHFFFAOYSA-N
XLogP3.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate (CID 650262) is ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1.
What is the InChIKey of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The InChIKey is NMPHEYNOLHJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-2-30-19(27)16-10-14-26(15-11-16)20(28)22(12-6-3-7-13-22)25-21(29)24-18-9-5-4-8-17(18)23/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3,(H2,24,25,29).
What are the key properties of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 650262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).